Installation Guide

Environment

Python >= 3.6, <=3.9

ase >= 3.19

numpy >= 1.20.0

networkx >=2.1

scipy >= 0.1

spglib >= 0.1

ruamel.yaml > 0.15

rdkit >= 2022.3.3

typer[all] >= 0.6

If you haven’t installed Python3.x yet, [download](https://www.python.org) the specified version of package and install it.

Recommended for use in virtual environments created by anaconda.

Installation

Installation from releases

pip install -U HTMACat

or install from source code

# master branch
pip install -U git+https://github.com/materialssimulation/HTMACat-kit.git@master
# or dev branch
pip install -U git+https://github.com/materialssimulation/HTMACat-kit.git@dev